data_UQ1
# 
_chem_comp.id                                    UQ1 
_chem_comp.name                                  UBIQUINONE-1 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        250.290 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UQ1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1PRC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
UQ1 C1   C1   C 0 1 N N N 132.170 72.122 -3.856 0.913  -0.297 -0.013 C1   UQ1 1  
UQ1 O1   O1   O 0 1 N N N 132.158 72.025 -5.078 1.905  -0.327 -0.714 O1   UQ1 2  
UQ1 C2   C2   C 0 1 N N N 132.272 73.440 -3.207 1.030  0.054  1.415  C2   UQ1 3  
UQ1 O2   O2   O 0 1 N N N 132.359 74.474 -4.047 2.245  0.344  1.947  O2   UQ1 4  
UQ1 CM2  CM2  C 0 1 N N N 133.395 74.506 -5.062 3.009  -0.862 1.914  CM2  UQ1 5  
UQ1 C3   C3   C 0 1 N N N 132.266 73.569 -1.868 -0.075 0.086  2.194  C3   UQ1 6  
UQ1 O3   O3   O 0 1 N N N 132.334 74.711 -1.158 0.027  0.409  3.508  O3   UQ1 7  
UQ1 CM3  CM3  C 0 1 N N N 132.638 75.995 -1.763 -0.639 1.661  3.679  CM3  UQ1 8  
UQ1 C4   C4   C 0 1 N N N 132.165 72.335 -1.064 -1.393 -0.236 1.613  C4   UQ1 9  
UQ1 O4   O4   O 0 1 N N N 132.170 72.435 0.161  -2.387 -0.208 2.310  O4   UQ1 10 
UQ1 C5   C5   C 0 1 N N N 132.073 71.000 -1.715 -1.504 -0.582 0.179  C5   UQ1 11 
UQ1 CM5  CM5  C 0 1 N N N 131.975 69.756 -0.890 -2.851 -0.905 -0.413 CM5  UQ1 12 
UQ1 C6   C6   C 0 1 N N N 132.066 70.910 -3.050 -0.410 -0.613 -0.590 C6   UQ1 13 
UQ1 C7   C7   C 0 1 N N N 131.984 69.590 -3.754 -0.528 -0.972 -2.049 C7   UQ1 14 
UQ1 C8   C8   C 0 1 N N N 130.636 68.902 -3.489 -0.754 0.279  -2.857 C8   UQ1 15 
UQ1 C9   C9   C 0 1 N N N 130.329 67.780 -4.157 0.017  0.546  -3.881 C9   UQ1 16 
UQ1 C10  C10  C 0 1 N N N 131.309 67.209 -5.171 -0.098 1.873  -4.586 C10  UQ1 17 
UQ1 C11  C11  C 0 1 N N N 128.992 67.067 -3.910 1.023  -0.471 -4.353 C11  UQ1 18 
UQ1 HM21 1HM2 H 0 0 N N N 133.467 75.369 -5.763 4.020  -0.662 2.270  HM21 UQ1 19 
UQ1 HM22 2HM2 H 0 0 N N N 134.382 74.377 -4.560 2.539  -1.607 2.556  HM22 UQ1 20 
UQ1 HM23 3HM2 H 0 0 N N N 133.325 73.569 -5.663 3.052  -1.237 0.892  HM23 UQ1 21 
UQ1 HM31 1HM3 H 0 0 N N N 132.694 76.940 -1.175 -0.642 1.930  4.736  HM31 UQ1 22 
UQ1 HM32 2HM3 H 0 0 N N N 133.600 75.885 -2.315 -0.119 2.431  3.110  HM32 UQ1 23 
UQ1 HM33 3HM3 H 0 0 N N N 131.907 76.157 -2.589 -1.666 1.578  3.323  HM33 UQ1 24 
UQ1 HM51 1HM5 H 0 0 N N N 131.906 68.755 -1.377 -3.616 -0.828 0.359  HM51 UQ1 25 
UQ1 HM52 2HM5 H 0 0 N N N 132.834 69.739 -0.180 -3.073 -0.202 -1.216 HM52 UQ1 26 
UQ1 HM53 3HM5 H 0 0 N N N 131.110 69.865 -0.195 -2.839 -1.919 -0.812 HM53 UQ1 27 
UQ1 H71  1H7  H 0 1 N N N 132.183 69.694 -4.846 0.390  -1.456 -2.380 H71  UQ1 28 
UQ1 H72  2H7  H 0 1 N N N 132.841 68.928 -3.486 -1.368 -1.652 -2.189 H72  UQ1 29 
UQ1 H8   H8   H 0 1 N N N 129.851 69.229 -2.785 -1.554 0.955  -2.593 H8   UQ1 30 
UQ1 H101 1H10 H 0 0 N N N 131.053 66.276 -5.726 0.619  1.913  -5.405 H101 UQ1 31 
UQ1 H102 2H10 H 0 0 N N N 131.554 68.005 -5.911 -1.107 1.987  -4.981 H102 UQ1 32 
UQ1 H103 3H10 H 0 0 N N N 132.293 67.062 -4.667 0.109  2.678  -3.882 H103 UQ1 33 
UQ1 H111 1H11 H 0 0 N N N 128.736 66.134 -4.465 0.898  -1.395 -3.787 H111 UQ1 34 
UQ1 H112 2H11 H 0 0 N N N 128.903 66.858 -2.818 0.867  -0.671 -5.413 H112 UQ1 35 
UQ1 H113 3H11 H 0 0 N N N 128.169 67.803 -4.066 2.030  -0.085 -4.200 H113 UQ1 36 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
UQ1 C1  O1   DOUB N N 1  
UQ1 C1  C2   SING N N 2  
UQ1 C1  C6   SING N N 3  
UQ1 C2  O2   SING N N 4  
UQ1 C2  C3   DOUB N N 5  
UQ1 O2  CM2  SING N N 6  
UQ1 CM2 HM21 SING N N 7  
UQ1 CM2 HM22 SING N N 8  
UQ1 CM2 HM23 SING N N 9  
UQ1 C3  O3   SING N N 10 
UQ1 C3  C4   SING N N 11 
UQ1 O3  CM3  SING N N 12 
UQ1 CM3 HM31 SING N N 13 
UQ1 CM3 HM32 SING N N 14 
UQ1 CM3 HM33 SING N N 15 
UQ1 C4  O4   DOUB N N 16 
UQ1 C4  C5   SING N N 17 
UQ1 C5  CM5  SING N N 18 
UQ1 C5  C6   DOUB N N 19 
UQ1 CM5 HM51 SING N N 20 
UQ1 CM5 HM52 SING N N 21 
UQ1 CM5 HM53 SING N N 22 
UQ1 C6  C7   SING N N 23 
UQ1 C7  C8   SING N N 24 
UQ1 C7  H71  SING N N 25 
UQ1 C7  H72  SING N N 26 
UQ1 C8  C9   DOUB N N 27 
UQ1 C8  H8   SING N N 28 
UQ1 C9  C10  SING N N 29 
UQ1 C9  C11  SING N N 30 
UQ1 C10 H101 SING N N 31 
UQ1 C10 H102 SING N N 32 
UQ1 C10 H103 SING N N 33 
UQ1 C11 H111 SING N N 34 
UQ1 C11 H112 SING N N 35 
UQ1 C11 H113 SING N N 36 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
UQ1 SMILES           ACDLabs              10.04 O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)C                                           
UQ1 InChI            InChI                1.02b InChI=1/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3 
UQ1 InChIKey         InChI                1.02b SOECUQMRSRVZQQ-UHFFFAOYAX                                                       
UQ1 SMILES_CANONICAL CACTVS               3.341 COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C                                             
UQ1 SMILES           CACTVS               3.341 COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)C                                             
UQ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C                                             
UQ1 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
UQ1 "SYSTEMATIC NAME" ACDLabs              10.04 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione 
UQ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione    
# 
